5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid

C17H14N2O5 — CID 75534663

IUPAC5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2ccc(/C=C(/C#N)C(N)=O)cc2)oc1C(=O)O
InChIInChI=1S/C17H14N2O5/c1-10-6-14(24-15(10)17(21)22)9-23-13-4-2-11(3-5-13)7-12(8-18)16(19)20/h2-7H,9H2,1H3,(H2,19,20)(H,21,22)/b12-7-
InChIKeyVPGBQGUCOKQNKX-GHXNOFRVSA-N
MW326.31 g/mol
LogP2.26
Rot. Bonds6

About 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid

5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 75534663) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID75534663
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2ccc(/C=C(/C#N)C(N)=O)cc2)oc1C(=O)O
InChIInChI=1S/C17H14N2O5/c1-10-6-14(24-15(10)17(21)22)9-23-13-4-2-11(3-5-13)7-12(8-18)16(19)20/h2-7H,9H2,1H3,(H2,19,20)(H,21,22)/b12-7-
InChIKeyVPGBQGUCOKQNKX-GHXNOFRVSA-N
XLogP2.26
TPSA126.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 61398917
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 2372249
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid (CID 75534663) is 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(COc2ccc(/C=C(/C#N)C(N)=O)cc2)oc1C(=O)O.
What is the InChIKey of 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is VPGBQGUCOKQNKX-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-10-6-14(24-15(10)17(21)22)9-23-13-4-2-11(3-5-13)7-12(8-18)16(19)20/h2-7H,9H2,1H3,(H2,19,20)(H,21,22)/b12-7-.
What are the key properties of 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid?
5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 75534663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).